Molecular docking, design, synthesis and antifungal activity study of novel triazole derivatives containing the 1,2,3-triazole group

A series of 1-(1H-1,2,4-triazol-1-yl)-2-(2,4-difluorophenyl)-3-[ N-propyl-N-((1-substituted-1H-1,2,3-triazol-4-yl) methyl) amino]-2-propanols which are analogues of fluconazole, have been designed and synthesized on the basis of computational docking experiments to the active site of the cytochrome P450 14 alpha-demethylase (CYP51). Their structures were characterized by H-1 NMR, C-13 NMR and HR ESI MS. The MIC80 values indicate that the target compounds 1a-o showed higher activities against nearly all the fungi tested to some extent except against A. fum. and T. rub. All of the target compounds exhibited higher activities against C. alb. SC5314 and C. alb. Y0109 than all of the six positive controls.